3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H28F2N4O4 — CID 169310457

About 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310457) has the molecular formula C27H28F2N4O4 and a molecular weight of 510.54 g/mol. Its IUPAC name is 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310457
• Molecular Formula: C27H28F2N4O4
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(Cc5cc(F)cc6c5OCCC6)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H28F2N4O4/c28-19-10-16-2-1-9-37-25(16)18(11-19)14-31-5-7-32(8-6-31)23-12-17-15-33(27(36)20(17)13-21(23)29)22-3-4-24(34)30-26(22)35/h10-13,22H,1-9,14-15H2,(H,30,34,35)
• InChIKey: WPMXZCKTPAAQDH-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310457) is 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(Cc5cc(F)cc6c5OCCC6)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WPMXZCKTPAAQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4/c28-19-10-16-2-1-9-37-25(16)18(11-19)14-31-5-7-32(8-6-31)23-12-17-15-33(27(36)20(17)13-21(23)29)22-3-4-24(34)30-26(22)35/h10-13,22H,1-9,14-15H2,(H,30,34,35).

What are the key properties of 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 510.54 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).